Description Usage Arguments Value
peak list Identification
1 2 3 4 5 6 | peakListId(adductSpectra = NULL, peakList = c(290.21, 403.3,
516.38, 587.42, 849.4, 884.92, 958.46, 993.97, 1050.52, 1107.06,
1209.73, 1337.79,
1465.85), exPeakMass = 834.7769, frag.delta = 1, minPeaksId = 7,
minSpecEx = 50, maxRtDrift = 360, maxPpmDev = 200, allScans = TRUE,
closestMassByFile = TRUE, outputPlotDir = NULL)
|
adductSpectra |
AdductSpec object param peakList numeric vector of peak masses param exPeakMass numeric internal standard peak mass |
peakList |
numeric vector of peak masses |
exPeakMass |
numeric mass of explained peak |
frag.delta |
integer delta mass accuracy difference. |
minPeaksId |
numeric minimum number of peaks IDed |
minSpecEx |
numeric the minimum percentage of the total ion current explained by the internal standard fragments (default = 40). Sometime spectra are not identified due to this cutoff being set too high. If unexpected datapoints have been interpolated then reduce this value. |
maxRtDrift |
numeric the maximum retention time drift (in seconds) to identify MS/MS spectrum scans (default = 360). param outputPlotDir character string of output directory (e.g. internal standard IAA-T3 peak list = peakList= c(290.21, 403.30, 516.38, 587.42, 849.40, 884.92, 958.46, 993.97, 1050.52, 1107.06, 1209.73, 1337.79, 1465.85)) |
maxPpmDev |
numeric ppm deviation |
allScans |
boolean include all scans |
closestMassByFile |
boolean closest mass in files |
outputPlotDir |
character string for output plot directory |
dataframe peak list
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